REMARK Name = BDB006523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.422 -1.768 -0.248 0.00 0.00 +0.037 A ATOM 2 C LIG 1 2.078 -1.062 0.915 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.731 -1.027 1.343 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.068 -0.411 2.449 0.00 0.00 -0.022 A ATOM 5 C LIG 1 -1.278 -0.737 2.358 0.00 0.00 +0.020 A ATOM 6 N LIG 1 -1.448 -1.517 1.229 0.00 0.00 -0.339 N ATOM 7 C LIG 1 -2.404 -0.349 3.255 0.00 0.00 +0.064 C ATOM 8 C LIG 1 0.699 0.423 3.510 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.230 -1.714 0.599 0.00 0.00 +0.050 A ATOM 10 C LIG 1 0.107 -2.438 -0.559 0.00 0.00 +0.027 A ATOM 11 C LIG 1 1.444 -2.458 -0.965 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 4.613 -0.732 -0.452 0.00 0.00 -0.305 N ATOM 13 H LIG 1 4.189 0.106 -0.077 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 3.828 -1.826 -0.736 0.00 0.00 +0.245 C ATOM 15 O LIG 1 4.221 -2.795 -1.374 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 5.989 -0.630 -0.910 0.00 0.00 +0.101 C ATOM 17 C LIG 1 6.041 -0.247 -2.394 0.00 0.00 +0.033 C BRANCH 16 20 ATOM 18 C LIG 1 7.349 -1.611 1.577 0.00 0.00 +0.044 C ATOM 19 C LIG 1 7.367 -0.153 1.196 0.00 0.00 -0.046 A ATOM 20 C LIG 1 6.743 0.321 0.016 0.00 0.00 -0.025 A ATOM 21 C LIG 1 6.780 1.704 -0.249 0.00 0.00 +0.006 A ATOM 22 C LIG 1 7.444 2.588 0.602 0.00 0.00 +0.000 A ATOM 23 C LIG 1 8.077 2.111 1.743 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.037 0.751 2.039 0.00 0.00 +0.004 A ENDBRANCH 16 20 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 25 ATOM 25 C LIG 1 -2.715 -2.106 0.790 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -3.632 -1.106 0.127 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -3.208 -0.335 -0.964 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.081 0.561 -1.588 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.403 0.702 -1.146 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.829 -0.074 -0.058 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -4.957 -0.971 0.567 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -6.314 1.657 -1.792 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -7.373 1.275 -2.641 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -8.229 2.249 -3.188 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -8.040 3.601 -2.901 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.996 3.991 -2.071 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.144 3.030 -1.522 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -7.591 -0.147 -3.015 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -6.754 -1.013 -3.172 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -8.901 -0.419 -3.173 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -8.909 -1.373 -3.401 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 8